“7D-QSAR” INTEGRATED WITH QUANTUM MECHANICS A NOVEL TOOL FOR IMPROVING INDUSTRIAL ENZYMES, OUR NEW PATENT 

The patented technology works on Quantum mechanics-based probes/grid points, and real solvation using semi-empirical QM simulations. The dynamic probes atoms in the grid are replaced based on the neighbor-neighbor contacts in the conformational transitions. The Dynamic grid points capture high-resolution details of the enzymatic reaction. The method was implemented on an R-specific transaminase enzyme and the predicted activity highly correlated with experimental activity.